From Hans.VanSweevelt@chem.kuleuven.ac.be Mon May 12 06:42:42 1997 Received: from hartree.quantchem.kuleuven.ac.be for Hans.VanSweevelt@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id GAA17457; Mon, 12 May 1997 06:25:30 -0400 (EDT) Received: from localhost by hartree.quantchem.kuleuven.ac.be with SMTP id AA46930 (5.67c/IDA-1.5 for ); Mon, 12 May 1997 09:51:50 +0100 Date: Mon, 12 May 1997 09:51:50 +0100 (NFT) From: Vansweevelt Hans Reply-To: Vansweevelt Hans To: chemistry@www.ccl.net Subject: Answers for Benchmarks Gaussian94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, these are the answers I got about my question fot Gaussian Benchmarks. Thanks to all people who answered me. Hans Vansweevelt Labo for Quantumchemistry Hans.Vansweevelt@chem.kuleuven.ac.be Celestijnenlaan 200F Tel. : (32) 16 327595 B-3001 Heverlee Fax. : (32) 16 327992 Belgium On Tue, 29 Apr 1997, Vansweevelt Hans wrote: > Hi, > > does anyone has benchmark results for Gaussian94 running on different > platforms ? Or can someone tell me where I can find relevant information ? I'm > especially interested in DEC alphaserver, SGI powerchallenge and SUN > HPC-systems. Comments on problems (or benefits) with Gaussian on those > platforms are also welcome. > --------------------------------------------------------------------- Hello Hans, I needed some similar information two years ago and wrote to dr. D.F.Feller at Pacific Northwest Laboratory. They have a compendium of benchmarks: "The EMSL Ab initio Methodsa Benchmark Report: A measuree of Hardware and software Performance in the Area of Electronic Structure Methods" F.F.Feller, R.A.rendall and M.J.Brightman. Unfortunately I do not have at hand the e-mail address but you can write to : National Technical Information Service, U.S.Department of Commerce, 5285 Port Royla Rd, Springfield, VA 22161 or to Office of Scientific and Technical Information, P.O.Box 62, Oak Ridge, TN 37831. I have a copy of this report (DEC, SGI and SUN platforms included). If you want, I could extract some of the results and send them by e-mail. Best wishes, Ioan Prof.dr. Ioan Silaghi-Dumitrescu Department of Chemistry Babes-Bolyai University R-3400 Cluj-Napoca, Romania e-mail: isi@chem.ubbcluj.ro fax: +40-64-190818 telephone: +40-64-193833 ext.16 --------------------------------------------------------------------- From hofmann@thkin.pci.uni-leipzig.de Mon May 12 09:40:07 1997 Date: Tue, 29 Apr 1997 14:49:55 +0100 (NFT) From: hofmann@thkin.pci.uni-leipzig.de To: Vansweevelt Hans Subject: Re: CCL:G:Search for Benchmarks Gaussian94 one site with benchmarks http://www.chem.joensuu.fi/people/juha_muilu/Misc/benchmarks.html best regards alex --------------------------------------------------------------------- From loh@msbcs.ENET.dec.com Mon May 12 09:40:23 1997 Date: Wed, 30 Apr 97 10:17:46 EDT From: Angela Loh 30-Apr-1997 1016 -0400 To: hans.vansweevelt@chem.kuleuven.ac.be Subject: RE: Search for Benchmarks Gaussian94 Hello Hans, We, at Digital, have some information on one of our web sites so please look at http://www.digital.com/info/onlinelab/journal/guest08.htm - it is a very recent write-up by Mike Frisch. Regards, Angela Science and Research marketing manager From kharroub@cit.enscm.fr Mon May 12 08:42:39 1997 Received: from cit.enscm.fr for kharroub@cit.enscm.fr by www.ccl.net (8.8.3/950822.1) id IAA18341; Mon, 12 May 1997 08:24:27 -0400 (EDT) Received: from [193.52.205.143] by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA20460; Mon, 12 May 1997 14:18:44 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: Eudora F1.5.3 Date: Mon, 12 May 1997 13:29:12 +0200 To: chemistry@www.ccl.net From: kharroub@cit.enscm.fr (Mohamed KARROUBI) Subject: inscription Dear Doctor, I'm very intersted for receiving all information concerning quantum chemistry and molecular modelisation. My e-mail adress is: kharroub@cit.enscm.fr I thank you very much by advance. Sicerely yours, Mohamed KHARROUBI UPRESA 5076, LCA ENSCM 8, rue de l'ecole normale 34296 Montpellier cedex 5 FRANCE From Gerald.Loeffler@univie.ac.at Mon May 12 08:49:05 1997 Received: from mailbox.univie.ac.at for Gerald.Loeffler@univie.ac.at by www.ccl.net (8.8.3/950822.1) id IAA18308; Mon, 12 May 1997 08:17:22 -0400 (EDT) Received: from gerilap.imp.univie.ac.at (gerilap.imp.univie.ac.at [131.130.80.125]) by mailbox.univie.ac.at (8.8.4/8.8.4) with SMTP id OAA69594 for ; Mon, 12 May 1997 14:17:18 +0200 Message-ID: <33770888.496C@univie.ac.at> Date: Mon, 12 May 1997 14:09:44 +0200 From: Gerald Loeffler Reply-To: Gerald.Loeffler@univie.ac.at Organization: I.M.P. X-Mailer: Mozilla 3.01 (Win95; I) MIME-Version: 1.0 To: Computational Chemistry List Subject: Numerically Solving Partial Differential Equations Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! The Delphi program by Barry Honig and co-workers solves the Poisson-Boltzmann equation (a partial differential equation in 3D-space) by using a FINITE DIFFERENCE method. I allways thought (without having considerable education in that field) that such equations are best and quite easily solved by FINITE ELEMENT methods. Hence I wonder if someone could recommend a good, famous, concise book that deals with the general issue of how to numerically solve partial differential equations so that I better understand the rational behind Delphi's implementation. Thanks a lot, gerald -- Gerald Loeffler PostDoc in Theoretical Biochemistry EMail: Gerald.Loeffler@univie.ac.at Phone: +43 1 79730 554 Fax: +43 1 7987153 SMail: I.M.P. - Research Institute of Molecular Pathology Dr. Bohr-Gasse 7 A-1030 Vienna AUSTRIA From gmercier@mail.med.upenn.edu Mon May 12 08:52:14 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id IAA18219; Mon, 12 May 1997 08:04:30 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id IAA01859 for chemistry@www.ccl.net; Mon, 12 May 1997 08:04:31 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705121204.IAA01859@mail.med.upenn.edu> Subject: Re: CCL:Parameters -SO3(-) To: chemistry@www.ccl.net Date: Mon, 12 May 1997 08:04:30 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, CCl'ers! A while back I asked about MD/MM parameters for -SO3(-) for amber or other force fields. Some of you express interest in the reply so here it is... This is the only reference I got through the CCL. It deals with -O-SO3(-) primarily. > 'Force Field Parameters for Sulfates and Sulfamates Based on Ab Initio > calculations: Extensions of AMBER and CHARMm Fields' > Cornelis, J.M HUIGE and Cornelis ALTONA > Journal of Computationla Chemistry, Vol 16, No 1, pp56-79, 1995. > -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From gmercier@mail.med.upenn.edu Mon May 12 08:55:01 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id IAA18260; Mon, 12 May 1997 08:10:30 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id IAA12868 for chemistry@www.ccl.net; Mon, 12 May 1997 08:10:31 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705121210.IAA12868@mail.med.upenn.edu> Subject: Molecular Solvent Points from a Grid To: chemistry@www.ccl.net Date: Mon, 12 May 1997 08:10:31 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! I need to select the points in a grid that belong outside the van der Waal surface. Although this seems trivial, you can think of complications when you look at details. For example, checking for points outside the van der Waal Radii of each atom seems one "correct" approach, but... In a molecule like benzene, you may select points within the ring itself if you consider the limiting case of very small van der Waal Radii for the carbon atoms. Is there any algorithm or program to do this and avoid the pitfall described above (and any other I have not thought of!)? Thanks! I will summarize if there is interest! bye -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From fred@guarany.cpd.unb.br Mon May 12 09:42:39 1997 Received: from guarany.cpd.unb.br for fred@guarany.cpd.unb.br by www.ccl.net (8.8.3/950822.1) id JAA18726; Mon, 12 May 1997 09:03:37 -0400 (EDT) Received: by guarany.cpd.unb.br (AIX 3.2/UCB 5.64/4.03) id AA45683; Mon, 12 May 1997 10:01:28 -0300 From: fred@guarany.cpd.unb.br (carlos frederico s castro) Message-Id: <9705121301.AA45683@guarany.cpd.unb.br> Subject: G9X on PC To: chemistry@www.ccl.net Date: Mon, 12 May 1997 10:01:28 -0300 (GRNLNDST) X-Mailer: ELM [version 2.4 PL23alpha2] Content-Type: text Hi, all Just now i got notice on a new wokrstation based on 500 MHz alpha chip, running under alpha unix OS and Microsoft Windows NT 4.0 compatible. I wonder if anyone out there has got Gaussian running on this machine. It's from a company named ENOREX. Please, if there is any benchmarks, i would like to know. Thanks to all. P.S. Reply directly to me and i'll sumarize to the list. From hxt10@po.cwru.edu Mon May 12 09:54:00 1997 Received: from babar.INS.CWRU.Edu for hxt10@po.cwru.edu by www.ccl.net (8.8.3/950822.1) id JAA18896; Mon, 12 May 1997 09:28:55 -0400 (EDT) Received: from Silver.cwru.edu (dialin095.REMOTE.CWRU.Edu [129.22.220.95]) by babar.INS.CWRU.Edu with ESMTP (8.7.6+cwru/CWRU-3.0) id JAA06246; Mon, 12 May 1997 09:28:56 -0400 (EDT) (from hxt10@po.cwru.edu for ) Message-Id: <199705121328.JAA06246@babar.INS.CWRU.Edu> From: "Hui-Hsu (Gavin) Tsai" To: Subject: another type of discussion in CCL Date: Mon, 12 May 1997 09:30:01 -0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCLers: I have one suggestion about the type of discussions in CCL. If we can post research results on CCL, then it may work like the electric conference. Based on that, everyone can focus on interesting research topics and can have deeper discussion. I think we can exchange our research experience quickly by this way. What do you think? Any comment? Hui-Hsu (Gavin) Tsai From XRAYMICH@psipsy.uct.ac.za Mon May 12 10:42:40 1997 Received: from uctmail2.uct.ac.za for XRAYMICH@psipsy.uct.ac.za by www.ccl.net (8.8.3/950822.1) id KAA19480; Mon, 12 May 1997 10:10:31 -0400 (EDT) Received: by uctmail2.uct.ac.za via smail with stdio id for chemistry@www.ccl.net; Mon, 12 May 1997 16:10:27 +0200 (SAT) (Smail-3.2 1996-Jul-4 #4 built 1996-Sep-28) Message-Id: Received: by uctmail2.uct.ac.za (Mort 2.18) id 23052 from PSIPSY; Mon May 12 16:10:27 1997 From: "Michelle M. Kuttel" To: chemistry@www.ccl.net Date: Mon, 12 May 1997 16:25:48 SAST-2 Subject: Forcefield for carbohydrates Priority: normal X-mailer: Pegasus Mail v3.22 Hello I am a Master's student working on a problem involving modelling B-cyclodextrin inclusion compounds. Can anyone recommend a suitable forcefield for molecular modelling and dynamics simulation of carbohydrates? At the moment I am using a general forcefield supplied by MSI's Discover (cff91) - but I would prefer more specificity and greater reliability. Any suggestions would be appreciated. Thanks in advance Michelle Kuttel Department of Chemistry University of Cape Town email: xraymich@psipsy.uct.ac.za From panc@isc.kyushu-u.ac.jp Mon May 12 10:47:36 1997 Received: from ryugaku.isc.kyushu-u.ac.jp for panc@isc.kyushu-u.ac.jp by www.ccl.net (8.8.3/950822.1) id JAA19126; Mon, 12 May 1997 09:48:18 -0400 (EDT) Received: from [133.5.200.108] ([133.5.200.108]) by ryugaku.isc.kyushu-u.ac.jp (8.7.5/3.4W4) with SMTP id WAA03062 for ; Mon, 12 May 1997 22:49:36 +0900 (JST) Message-Id: <199705121349.WAA03062@ryugaku.isc.kyushu-u.ac.jp> Date: Mon, 12 May 1997 22:49:48 +0900 To: chemistry@www.ccl.net From: panc@isc.kyushu-u.ac.jp (Canping Pan) Subject: platforms and software MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Hi, CCL netters We are planning to buy a computer and some software to do some QSAR and Molecular Modeling work for small organic compounds. Our budget is around 1,000,000 Yen(Japanese yen). We current use a PowerMac CAChe system, while we want to do more complicated and fast calculation. So what puzzled us are which platform will be the best choice and what kind of softwares are suitable. Will a Unix or Win95 interface be preferrable to Mac? How about SYBYL, Gaussian94 and Spartan? If win95 is our choice, then what's your recommendatoins of the softwares? Thanks very much for your help. Please contact us at: --------------------------------- Canping Pan E-mail: pan_canp@agr.kyushu-u.ac.jp Tel: 092-611-7122(H) 092-642-2858(O) Fax: 092-642-2864 http://133.5.200.42/pan.html Department of Agricultural Chemistry Faculty of Agriculture Kyushu University　46-02 Fukuoka 812 Japan ---------------------------------- From gdp@ppco.com Mon May 12 10:51:16 1997 Received: from relay.ppco.com for gdp@ppco.com by www.ccl.net (8.8.3/950822.1) id KAA19862; Mon, 12 May 1997 10:38:49 -0400 (EDT) Received: by relay.ppco.com id AA12827 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Mon, 12 May 1997 09:38:50 -0500 Message-Id: <199705121438.AA12827@relay.ppco.com> Received: by relay.ppco.com (Internal Mail Agent-1); Mon, 12 May 1997 09:38:50 -0500 X-Sender: gdp@pop3-host.ppco.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Mon, 12 May 1997 09:38:48 -0500 To: chemistry@www.ccl.net From: "George D. Parks" Subject: Responses to "Gaussian on P6: Linux vs. NT?" Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Here is the summary of responses to my question regarding Gaussian under Linux vs. Windows NT. The only hard data, supplied by Bernd Wiedel, suggests that Gaussian under Windows95 is 20%-50% slower than Linux. I suspect that Windows NT would be somewhat faster than Windows95, but still slower than Linux. George Parks ============================================================ Bernd Wiedel I used nearly the same set of test jobs as Joe Durant's G94 Benchmark-page (http://mephisto.ca.sandia.gov/benchmarks.html). This is a subset of test-jobs provided with G94 by Gaussian,Inc. Here are my results. In both cases the computer is a DellDim XPS200n/64MB EIDE 3.2 GB RAM. 1)bench_a System: test001 test028 test094 test155 Total ------------------------------------------------ Linux 5.2 14.5 53.9 287.1 360.7 (1.0) Win95 13.0 21.0 74.0 324.0 432.0 (1.2) The other tests are some of our own larger benchmarks: 2)bench_b System: test1 test2 test3 Total ------------------------------------- Linux 347 2478 2319 5144 (1.0) Win95 422 3631 3623 7676 (1.5) test1 HF/6-31G* FOPT cyclohexane test2 HF/6-31G* FREQ " test3 MP2/6-31G* FOPT " Linux: Suse 2.0, G94 RevD5., f2c, makefile small -opt- changes to makefile of Gaussian, Inc. Win95: G94 V4. RevD5 32Bit Version both have same memory defaults ======================================================= "Michael D. Bartberger" I'm afraid I don't have any numbers for you, but your post is something that I've been thinking about a bit lately. I use G94 on a couple of workstations and compute servers (not Linux boxes) and have used G92W and G94W under Win3.1 and 95 for a couple of years. Win3.1 / 95 performance is unfortunately not all that great compared to the Unix boxes. I'm thinking about buying a P6/200 so I'd really be interested in any information you collect... especially in that they've finally (supposedly) introduced formchk and unfchk to the Windows version- now there ought to be total compatibility between Win and unix platforms. If NT performance is close to Linux I'd not bother installing Linux (and not have to get source code.) My feeling is that NT will still suffer a performance hit.... but please post a summary of what you find out..... ======================================================= Jussi Eloranta If you run the 16 bit version on NT then it is very much slower than the Linux version. We have not tested the 32 bit NT version. ======================================================== Craig Burkhart Although I do not have direct Gaussian benchmarks comparing a Pentium Pro (200 MHz), I have seen results which put Linux about a factor of 2 faster than NT for the same program and the same testbed. Your mileage may vary... *********************************************************** * George D. Parks (918) 661-7780 (work) * * 356 PL PRC (918) 662-1097 (FAX) * * Phillips Petroleum (918) 336-3041 (home) * * Bartlesville, OK 74004 gdp@ppco.com (work) * * gdparks@galstar.com (home) * *********************************************************** From beroza@scripps.edu Mon May 12 11:42:42 1997 Received: from relay1.scripps.edu for beroza@scripps.edu by www.ccl.net (8.8.3/950822.1) id LAA20959; Mon, 12 May 1997 11:41:58 -0400 (EDT) Received: from euler.scripps.edu (euler.scripps.edu [137.131.252.34]) by relay1.scripps.edu (8.8.5/TSRI-1.5) with ESMTP id IAA16241; Mon, 12 May 1997 08:41:27 -0700 (PDT) Received: (from beroza@localhost) by euler.scripps.edu (8.8.5/TSRI-1.4) id IAA10348; Mon, 12 May 1997 08:40:59 -0700 (PDT) Date: Mon, 12 May 1997 08:40:59 -0700 (PDT) From: Paul Beroza Message-Id: <199705121540.IAA10348@euler.scripps.edu> To: CHEMISTRY@www.ccl.net Subject: Numerically Solving Partial Differential Equations Cc: Gerald.Loeffler@univie.ac.at Gerald Loeffler wrote: > > The Delphi program by Barry Honig and co-workers solves the > Poisson-Boltzmann equation (a partial differential equation in > 3D-space) by using a FINITE DIFFERENCE method. > > I allways thought (without having considerable education in that field) > that such equations are best and quite easily solved by FINITE ELEMENT > methods. > > Hence I wonder if someone could recommend a good, famous, concise book > that deals with the general issue of how to numerically solve partial > differential equations so that I better understand the rational behind > Delphi's implementation. > Finite element methods will also work to solve the Poisson-Boltzmann equation. You (that's Tony You, not you personally) and Harvey (and probably others) did this a few years back. My understanding is that for large systems, like proteins, the number of elements required becomes quite large, and you can run out of memory. Finite element, finite difference, and boundary element methods can all be used to solve the Poisson-Boltzmann equation. I would recommend "Numerical Recipes" as a good introduction to numerical methods to solve partial differential equations. Paul --------------------------------------------------------------- Paul Beroza The Scripps Research Institute email: beroza@scripps.edu Department of Molecular Biology phone: 619-784-9957 10550 N. Torrey Pines Rd. - TPC15 fax: 619-784-8896 La Jolla, CA 92037 URL: www.scripps.edu/~beroza --------------------------------------------------------------- From cachau@fcindy5.ncifcrf.gov Mon May 12 11:48:50 1997 Received: from fcindy5.ncifcrf.gov for cachau@fcindy5.ncifcrf.gov by www.ccl.net (8.8.3/950822.1) id LAA20650; Mon, 12 May 1997 11:15:54 -0400 (EDT) Received: (from cachau@localhost) by fcindy5.ncifcrf.gov (950413.SGI.8.6.12/950213.SGI.AUTOCF) id LAA13190 for chemistry@www.ccl.net; Mon, 12 May 1997 11:19:38 -0700 Date: Mon, 12 May 1997 11:19:38 -0700 From: cachau@fcindy5.ncifcrf.gov (Raul E. Cachau) Message-Id: <199705121819.LAA13190@fcindy5.ncifcrf.gov> To: chemistry@www.ccl.net Subject: Quantum Chem. Symposium Announcement - Resent Reply-To: cachau@ncifcrf.gov My apologies to those of you who receive two copies of this message. There was a glitch in the archiving and distribution mechanism of the CCL when we try this announcement the first time. Those who receive it twice please disregard the second copy. Thank you for your understanding!. - REC ____________________________________________________________________ Quantum Chemistry Symposium on Current Aspects of Open-Shell Calculations --------------------------- An open discussion of Methods, Applications, Problems and Future Directions June 17, 1997 Building 549 Auditorium National Cancer Institute Frederick Biomedical Supercomputer Center Frederick, Maryland, USA Posters, e-Posters and Oral Presentations will be available in a full day activity where leading experts in quantum chemistry will discuss their most recent results in this fast developing area of research. All activities including Posters, Talks abstracts and e-Posters will be indexed by The Molecular Modeling e-Conference (TMMeC, ISSN 0797-9274). Registration is in electronic form only. There is no registration fee for this symposium. Access our WWW page for more details (see address below). Speakers Include Yuri Abashkin (Catalysis, NCI, FBSC) Eric Billings (QM/MM Methods, NIH, DCRT) Bill Glauser (PS-GVB, Schroedinger Inc.) Benny Johnson (Q-Chem) Martina Kieninger (Chemical Nucleases, MTCL) Morris Krauss (RNase A, CARB) Greg Tawa (Reaction Field Calculations, NCI, FBSC) Igor Topol (MP2 and DFT calculations, NCI, FBSC) Oscar Ventura (Radicals and DFT, MTCL) --------------------------- To access the symposium WWW page in USA enter: http://129.43.50.12/tmmec/ and look for the symposium icon (a shell) on the top-left corner of the page. From outside USA find the mirror of TMMeC closest to your place in any of these locations: USA: http://129.43.50.11/tmmec/mirrors.html Uruguay: http://164.73.160.8/tmmec/mirrors.html Spain: http://130.206.125.40/tmmec/mirrors.html Germany: http://192.54.49.75/tmmec/mirrors.html When you have access TMMeC, look for the symposium icon (a shell) on the top-left corner of the page. --------------------------- Important Dates: Registration deadline: June 12, 1997 Electronic-Posters submission deadline: June 5, 1997 Discussion of the electronic Posters open: June 13, 1997 Symposium date: June 17, 1997 --------------------------- Address of the Symposium Dr. Raul E. Cachau NCI-FCRDC Frederick Biomedical Supercomputer Center Building 430 Frederick, MD 21702-1201 e-Mail: cachau@ncifcrf.gov Fax: USA-(301)-846-5762 Phone: USA-(301)-846-6062 --------------------------- Dr. Raul E. Cachau National Cancer Institute Structural Biochemistry Program and Frederick Biomedical Supercomputer Center P.O.Box B, Frederick, MD 21702-1201, USA --- e-Mail: cachau@ncifcrf.gov ; http://uqbar.ncifcrf.gov/cachau.html Phone: USA-(301)-846-6062 ; Fax: USA-(301)-846-5762 From vhelms@chemcca10.ucsd.edu Mon May 12 12:43:03 1997 Received: from mailbox1.ucsd.edu for vhelms@chemcca10.ucsd.edu by www.ccl.net (8.8.3/950822.1) id MAA21285; Mon, 12 May 1997 12:17:50 -0400 (EDT) Received: from chemcca10.ucsd.edu (chemcca10.ucsd.edu [132.239.68.250]) by mailbox1.ucsd.edu (8.8.5/8.6.9) with SMTP id JAA06462 for <@ucsd.ucsd.edu:chemistry@www.ccl.net>; Mon, 12 May 1997 09:17:49 -0700 (PDT) Received: by chemcca10.ucsd.edu (950511.SGI.8.6.12.PATCH526/931108.SGI.ANONFTP) id JAA28100; Mon, 12 May 1997 09:19:50 -0700 From: "Volkhard Helms" Message-Id: <9705120919.ZM28098@chemcca10.ucsd.edu> Date: Mon, 12 May 1997 09:19:50 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net, vhelms@chemcca10.ucsd.edu Subject: Re: CCL:Forcefield for carbohydrates Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi Michelle, you might be interested in some older work by Jutta Koehler & W.F. van Gunsteren 7. Koehler JE; Saenger W; van Gunsteren WF. Conformational differences between alpha-cyclodextrin in aqueous solution and in crystalline form. A molecular dynamics study. Journal of Molecular Biology, 1988 Sep 5, 203(1):241-50. 8. Koehler JE; Saenger W; van Gunsteren WF. On the occurrence of three-center hydrogen bonds in cyclodextrins in crystalline form and in aqueous solution: comparison of neutron diffraction and molecular dynamics results. Journal of Biomolecular Structure and Dynamics, 1988 Aug, 6(1):181-98. 14. Koehler JE; Saenger W; van Gunsteren WF. A molecular dynamics simulation of crystalline alpha-cyclodextrin hexahydrate. European Biophysics Journal, 1987, 15(4):197-210. Type D 14 AB to see abstract. (UI: 88111446) 15. Koehler JE; Saenger W; van Gunsteren WF. Molecular dynamics simulation of crystalline beta-cyclodextrin dodecahydrate at 293 K and 120 K. European Biophysics Journal, 1987, 15(4):211-24. using the GROMOS87 force field. Another, more recent, force field that is tailored specifically to sugar comes from J.W. Brady's group. (I don't have references at hand right now.) Hope that is useful. Best regards, Volkhard Helms Dept. of Chemistry & Biochemistry UCSD San Diego From gmercier@mail.med.upenn.edu Mon May 12 13:42:48 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id NAA21976; Mon, 12 May 1997 13:29:26 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id NAA13792 for chemistry@www.ccl.net; Mon, 12 May 1997 13:15:45 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705121715.NAA13792@mail.med.upenn.edu> Subject: fortran compilers and Linux To: chemistry@www.ccl.net Date: Mon, 12 May 1997 13:15:44 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! In the past the CCL has discussed fortran compilers for linux systems. I have reviewed the archives, but I am interested on an update. What are solid fortran77/90 compilers for a pentiumpro linux 2.x system? Does anybody has any experience with NAS compilers? In a lot of the benchmarks, it seems that QM calculations show PPro boxes almost par with SGI r8000 boxes, but for MD simulations PPro boxes are 2x slower. Does your experience support this? Also, from the benchmarks it seems that Absoft's fortran 77 compiler under Linux performs as well as g77 or f2c with gcc. Is this also your experience? Any updates on this would be appreciated! Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From bruno@antas.agraria.uniss.it Mon May 12 13:54:22 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id NAA21862; Mon, 12 May 1997 13:12:26 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA207447066; Mon, 12 May 1997 19:11:07 +0200 Date: Mon, 12 May 1997 19:11:21 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Hui-Hsu (Gavin) Tsai" Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:another type of discussion in CCL In-Reply-To: <199705121328.JAA06246@babar.INS.CWRU.Edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 12 May 1997, Hui-Hsu (Gavin) Tsai wrote: > Dear CCLers: > > I have one suggestion about the type of discussions in CCL. > If we can post research results on CCL, then it may work like > the electric conference. Based on that, everyone can focus on > interesting research topics and can have deeper discussion. > I think we can exchange our research experience quickly by this way. > What do you think? Any comment? > > Hui-Hsu (Gavin) Tsai Dear Hui-Hsu, your proposal is interesting and addresses a concrete problem which is: how having quick diffusion of ideas and feedback on them? however I think that the CCL cannot be the appropriate forum for this kind of interactions for a series of reasons. The posting of unrequested research results may lead to an overload of the list making difficult to select the messages which are really interesting for us. The existing electronic conferences and forums seems to work well satisfying the need of rapid communications between authors and readers. Moreover, I'd like to point out the existence of a permanent electronic conference which was announced on this list a few weeks ago, the TMMEC (http://bilbo.edu.uy/tmmec) which addresses the problem you raised. Additionally, electronic conferences allow the access to figures, tables, molecular coordinates, calculations results in a way which could be difficult to gain in a mailing list. Do you agree? Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From MBradley@rp-agro.com Mon May 12 14:42:41 1997 Received: from interlock.rp-agro.com for MBradley@rp-agro.com by www.ccl.net (8.8.3/950822.1) id NAA22287; Mon, 12 May 1997 13:50:42 -0400 (EDT) Received: by interlock.rp-agro.com id AA12886 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Mon, 12 May 1997 13:50:40 -0400 Received: by interlock.rp-agro.com (Internal Mail Agent-1); Mon, 12 May 1997 13:50:40 -0400 Message-Id: From: "Bradley, Mary" To: "'chemistry@www.ccl.net'" Subject: FW: CCL listserver Date: Mon, 12 May 1997 13:48:07 -0400 Return-Receipt-To: X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.57 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit > >I need information on electronic notebook. Are there any companies >actually using it? Who is selling it? What is the legal status on >witnessing it, etc.? > >Please send response to: >cclldang@netcom.com > > > From laaksone@csc.fi Mon May 12 14:47:26 1997 Received: from pobox2.csc.fi for laaksone@csc.fi by www.ccl.net (8.8.3/950822.1) id OAA22680; Mon, 12 May 1997 14:34:35 -0400 (EDT) Received: from voxopm.minedu.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox2.csc.fi (8.8.5/8.8.5/CSC/SGI-2.59) with SMTP id VAA26015; Mon, 12 May 1997 21:30:45 +0300 (EET DST) Date: Mon, 12 May 1997 21:34:18 +0300 (EET DST) From: Leif Laaksonen X-Sender: laaksone@voxopm.minedu.fi To: "Gustavo A. Mercier Jr" cc: chemistry@www.ccl.net Subject: Re: CCL:fortran compilers and Linux In-Reply-To: <199705121715.NAA13792@mail.med.upenn.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I don't know if CHARMM is a good MD example but Milan Hodoscek has a very nice page with CHARMM benchmarking (including PentiumPro) at: http://kihp6.ki.si/parallel/summary.html On Mon, 12 May 1997, Gustavo A. Mercier Jr wrote: > In a lot of the benchmarks, it seems that QM calculations > show PPro boxes almost par with SGI r8000 boxes, but > for MD simulations PPro boxes are 2x slower. Does your experience > support this? Regards, -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From juanca@daphne.qf.ub.es Mon May 12 15:42:44 1997 Received: from daphne.qf.ub.es for juanca@daphne.qf.ub.es by www.ccl.net (8.8.3/950822.1) id PAA23381; Mon, 12 May 1997 15:29:29 -0400 (EDT) Received: from malva.qf.ub.es by daphne.qf.ub.es with SMTP (1.37.109.4/16.2) id AA01275; Mon, 12 May 97 21:27:48 +0200 Message-Id: <33777DF3.54C9@daphne.qf.ub.es> Date: Mon, 12 May 1997 21:29:34 +0100 From: Juan Carlos Paniagua Organization: Universitat de Barcelona X-Mailer: Mozilla 3.0 (Macintosh; I; 68K) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: Juan Carlos Subject: Scientific Word (TeX) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear netters, Does anyone have used the TeX word processor "Scientific Word" in a Macintosh? I would like to know your opinion on that software and, in particular, I am interested in its memory requirements: - the 16 MB of needed RAM refer to the total Macintosh RAM or that needed by the program itself? - can the 20 MB of needed virtual memory be supplied by RamDoubler? Thanks in advance. -- Juan Carlos Paniagua Departament de Quimica Fisica Universitat de Barcelona Marti i Franques 1 E-08028 BARCELONA (Spain) Tel: (34) (3) 402 1238 Fax: (34) (3) 402 1231 E-mail: juanca@daphne.qf.ub.es From case@scripps.edu Mon May 12 16:42:44 1997 Received: from relay1.scripps.edu for case@scripps.edu by www.ccl.net (8.8.3/950822.1) id PAA23586; Mon, 12 May 1997 15:43:38 -0400 (EDT) Received: from cauchy (cauchy.scripps.edu [137.131.252.32]) by relay1.scripps.edu (8.8.5/TSRI-1.5) with SMTP id MAA23911 for ; Mon, 12 May 1997 12:43:38 -0700 (PDT) Message-Id: <199705121943.MAA23911@relay1.scripps.edu> Received: by cauchy (1.38.193.4/16.2) id AA13047; Mon, 12 May 1997 12:42:47 -0700 Date: Mon, 12 May 1997 12:42:47 -0700 From: David Case To: chemistry@www.ccl.net Subject: new version of NAB available ANNOUNCE: version 2.1 of the NAB molecular manipulation language now available. Thomas J. Macke and David A. Case We have developed a new approach to the modeling of nucleic acids that is implemented as a computer language called NAB. The method was primarily designed to construct models of helical and non-helical nucleic acids from a few dozen to a few hundred nucleotides in size, and uses a combination of rigid body transformations and distance geometry to create candidate structures that match input criteria. The language is designed to provide a flexible way to described nucleic acid structures at an atomic level of resolution, and contains built-in implementation of the AMBER force field, a generalized Born model for solvation effects, and the AVS visualization system. NAB is a computer language (specified through lex and yacc) that allows nucleic acid structures to be described in a hierarchical fashion, using a language similar to C or awk, but designed especially for the manipulation of nucleic acid structures. We have applied NAB to duplex- and triplex- and tetraplex DNA, to RNA hairpins and pseudo-knots, to closed-circular DNA, and to models of recombination sites and branch migration. This language may also be useful for other molecular modelling tasks, and a protein library is included in the distribution. NAB can also be used as a general-purpose language for writing programs that deal with three- dimensional molecular structures. New features in version 2.1: -- improved users' manual -- better distance geometry performance -- better error checking and messages -- considerably expanded molecular mechanics options NAB is distributed as source code via anonymous ftp. It runs on many flavors of UNIX (IRIX, Linux, Solaris, SunOS, HP-UX, Digital UNIX) and on Windows 95. Details at: http://www.scripps.edu/case. FTP site: ftp://ftp.scripps.edu/pub/macke/nab-2.1.tar.Z From bear@ellington.Pharmacy.arizona.edu Mon May 12 17:42:45 1997 Received: from ellington.Pharmacy.arizona.edu for bear@ellington.Pharmacy.arizona.edu by www.ccl.net (8.8.3/950822.1) id RAA24779; Mon, 12 May 1997 17:28:31 -0400 (EDT) Received: (from bear@localhost) by ellington.Pharmacy.arizona.edu (8.8.5/8.8.5) id OAA02335 for chemistry@www.ccl.net; Mon, 12 May 1997 14:28:31 -0700 (MST) Date: Mon, 12 May 1997 14:28:31 -0700 (MST) From: Soaring Bear Message-Id: <199705122128.OAA02335@ellington.Pharmacy.arizona.edu> To: chemistry@www.ccl.net Subject: NO2 parameters Hello: I am interested in what parameters folks have been using for dynamics of aromatic-NO2? References appreciated. thanks SOARING BEAR bear@pharmacy.arizona.edu O-topoisomerase Computational Medicinal Chemistry 5'*: :*.* Cancer Biochemistry & Drug Design |'*. .*'| | Protein & DNA Structural Biology | | *.,* | | | Pharmacognosy & Natural Dentistry 3'*.DNA helix| * http://ellington.pharm.arizona.edu/~bear '***' '**' From shenkin@still3.chem.columbia.edu Mon May 12 17:54:15 1997 Received: from mailrelay1.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.8.3/950822.1) id QAA24487; Mon, 12 May 1997 16:57:42 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id QAA11937 for <@smtp.columbia.edu:chemistry@www.ccl.net>; Mon, 12 May 1997 16:57:43 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id QAA19673; Mon, 12 May 1997 16:57:42 -0400 From: "Peter Shenkin" Message-Id: <9705121657.ZM19671@still3.chem.columbia.edu> Date: Mon, 12 May 1997 16:57:41 -0400 In-Reply-To: "Volkhard Helms" "CCL:Forcefield for carbohydrates" (May 12, 9:19am) References: <9705120919.ZM28098@chemcca10.ucsd.edu> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Re: CCL:Forcefield for carbohydrates Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi... I missed the original posting, but there have been two publications recently from our group: Senderowitz et al., JACS, 1996, v.118, p.2078 (united atom) Senderowitz et al., JOC, 1997, v.62, p.1427 (all-atom) Both papers give special params for use with AMBER, and both sets of params are included with MacroModel 6.0. (The united-atom params are also present in MacroModel 5.5.) For the all-atom params, special attention was given to the disaccharide linkage. This work only covers pyranoses, BTW. Hope this helps, -P. -- ************* "The past ain't what it used to be" (M. Reboul) ************* * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From eliu@gibbs.oit.unc.edu Mon May 12 20:42:47 1997 Received: from gibbs.oit.unc.edu for eliu@gibbs.oit.unc.edu by www.ccl.net (8.8.3/950822.1) id UAA25662; Mon, 12 May 1997 20:29:32 -0400 (EDT) Received: by gibbs.oit.unc.edu (8.7.5/10.1) id UAA16616; Mon, 12 May 1997 20:29:32 -0400 (GMT+4:00) Date: Mon, 12 May 1997 20:29:31 -0400 From: Wentian Liu To: chemistry@www.ccl.net Subject: ab initio convergence , parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, When I used ab initio UHF to optimize geometry of a vanadium(IV) complex with about 65 atoms, it always failed to converge. Could anyone tell me something about the convergence problem of ab initio. What factors might cause convergence-failing? Is there any way to avoid it? Is ab initio appropriate to geometry optimization of transition metal complexes? In addition, is there anyone knowing where I can get parameters of vanadium for semi-empirical calculations such as MNDO, MNDO/d and AM1? Any suggestion or help is greatly appreciated. Wentian Liu North Carolina State University From panc@isc.kyushu-u.ac.jp Mon May 12 21:42:46 1997 Received: from ryugaku.isc.kyushu-u.ac.jp for panc@isc.kyushu-u.ac.jp by www.ccl.net (8.8.3/950822.1) id VAA25830; Mon, 12 May 1997 21:24:05 -0400 (EDT) Received: from [133.5.200.108] ([133.5.200.108]) by ryugaku.isc.kyushu-u.ac.jp (8.7.5/3.4W4) with SMTP id KAA04351 for ; Tue, 13 May 1997 10:25:54 +0900 (JST) Message-Id: <199705130125.KAA04351@ryugaku.isc.kyushu-u.ac.jp> Date: Tue, 13 May 1997 10:26:07 +0900 To: chemistry@www.ccl.net From: panc@isc.kyushu-u.ac.jp (Canping Pan) Subject: Re: CCL:G:platforms and software MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) My apology to my error in my question. But our budget should be 10,000,000Yen. And thanks those who answered me by now. I will summarize. At 10:49 PM 97.5.12 +0900, Canping Pan wrote: Pan>Hi, CCL netters Pan> Pan>We are planning to buy a computer and some software to do some QSAR and Pan>Molecular Modeling work for small organic compounds. Our budget is around Pan>1,000,000 Yen(Japanese yen). We current use a PowerMac CAChe system, while Pan>we want to do more complicated and fast calculation. So what puzzled us are Pan>which platform will be the best choice and what kind of softwares are Pan>suitable. Will a Unix or Win95 interface be preferrable to Mac? How about Pan>SYBYL, Gaussian94 and Spartan? If win95 is our choice, then what's your Pan>recommendatoins of the softwares? Pan> Pan>Thanks very much for your help. Pan> Pan>Please contact us at: Pan>--------------------------------- Pan>Canping Pan Pan>E-mail: pan_canp@agr.kyushu-u.ac.jp Pan>Tel: 092-611-7122(H) Pan> 092-642-2858(O) Pan>Fax: 092-642-2864 Pan>http://133.5.200.42/pan.html Pan> Pan>Department of Agricultural Chemistry Pan>Faculty of Agriculture Pan>Kyushu University　46-02 Pan>Fukuoka 812 Pan>Japan From buyong@ibmnla.chem.uga.edu Mon May 12 23:42:47 1997 Received: from dns1.uga.edu for buyong@ibmnla.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id WAA26181; Mon, 12 May 1997 22:57:30 -0400 (EDT) From: Received: from ibmnla.chem.uga.edu (ibmnla.chem.uga.edu [128.192.5.8]) by dns1.uga.edu (8.8.5/8.8.3) with SMTP id WAA20532; Mon, 12 May 1997 22:57:33 -0400 Received: from localhost by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA19873; Mon, 12 May 1997 22:57:24 -0400 Date: Mon, 12 May 1997 22:57:19 -0400 (EDT) To: Wentian Liu Cc: chemistry@www.ccl.net Subject: Re: CCL:ab initio convergence , parameters In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There are two main factors affecting geometry optimization: potential energy surface and force constant matrix(Hessian) used in optimization. If a molecule has a very flat potential, i.e. the energy being insensitive to geometry change, the optimization often has trouble. By default, optimization uses a guessed hessian matrix, which is updated in each optimization cycle. However, the updation often goes wrong. You may kill the job and resubmit it with the best geometry. But DO NOT READ OR USED OLD FORCE CONSTANTS! If this still does not work, you have to use analytical hessian in each cycle when possible. Gaussian has a option to do that (OPT=CalcAll). Hope this will help. ================================================================= Dr. Buyong Ma buyong@ibmnla.chem.uga.edu Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia Athens, Georgia 30602 USA Voice (706) 542-2044 ================================================================= On Mon, 12 May 1997, Wentian Liu wrote: > Hi, > When I used ab initio UHF to optimize geometry of a vanadium(IV) > complex with about 65 atoms, it always failed to converge. Could anyone > tell me something about the convergence problem of ab initio. What > factors might cause convergence-failing? Is there any way to avoid it? Is > ab initio appropriate to geometry optimization of transition metal complexes? > > In addition, is there anyone knowing where I can get parameters of > vanadium for semi-empirical calculations such as MNDO, MNDO/d and AM1? > > Any suggestion or help is greatly appreciated. > > Wentian Liu > North Carolina State University > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: eliu@gibbs.oit.unc.edu > -- Original Sender From: Address: eliu@gibbs.oit.unc.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >